2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

C16H21ClFNO4 — CID 72933150

IUPAC2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
SMILESCOCCOC1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO4/c1-22-8-9-23-12-4-6-19(7-5-12)15(16(20)21)11-2-3-14(18)13(17)10-11/h2-3,10,12,15H,4-9H2,1H3,(H,20,21)
InChIKeyUHFSGCXYTAVRAO-UHFFFAOYSA-N
MW345.80 g/mol
LogP2.73
Rot. Bonds7

About 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid (PubChem CID 72933150) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
PubChem CID72933150
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
SMILESCOCCOC1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO4/c1-22-8-9-23-12-4-6-19(7-5-12)15(16(20)21)11-2-3-14(18)13(17)10-11/h2-3,10,12,15H,4-9H2,1H3,(H,20,21)
InChIKeyUHFSGCXYTAVRAO-UHFFFAOYSA-N
XLogP2.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid (CID 72933150) is 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid is COCCOC1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid?
The InChIKey is UHFSGCXYTAVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-22-8-9-23-12-4-6-19(7-5-12)15(16(20)21)11-2-3-14(18)13(17)10-11/h2-3,10,12,15H,4-9H2,1H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid?
2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid has a molecular weight of 345.80 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid is sourced from PubChem (CID 72933150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).